Geometry & MOs

Info

ID:	402368
PubChem CID:	135055686
Reduced:	CrO6C23H31 (1)
Stoich.:	AB6C23D31 (1)
Weight, g/mol:	300.136159
ΔH_f, kcal/mol:	-144.6
Dipole, Da:	2.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800167
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 5-ethenyl-3-phenylcyclohex-2-ene-1,1-dicarboxylate

Drug info:

PubChemData

Smile

[CH3-].CCC[C@@H]1C=C(C=C(C=C1CCC)CCC)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]

DOS

IR

Vibrations